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Calcium Ascorbate
CAS: 5743-27-1 | C6H8CaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5743-27-1
Molecular Formula:
C6H8CaO6
Molecular Mass:
216.20 g/mol
Names and Synonyms:
Calcium Ascorbate
L-Ascorbic acid, calcium salt (2:1)
Calci-C
Calcium ascorbate
Ascorbic acid calcium salt
Hemicalcium ascorbate
L-Ascorbic acid calcium salt
As-Cal
Calcascorbin
Calcio
Calcio-Ci
Calscorbate
Erivit C
Ascalan
Ascorvit CA
E 302
Identifiers:
SMILES:
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Ca]
InChI:
InChI=1S/C6H8O6.Ca/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/t2-,5+;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.20 g/mol | CAS Common Chemistry |
| 216.202 g/mol | RDKit | |
| 215.99467895600003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_ascorbate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C1OC(C(O)=C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O6.Ca/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/t2-,5+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYUQIXOTDWLZOA-RXSVEWSESA-N | CAS Common Chemistry |
| Name | Calcium ascorbate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| LogP | -1.7881999999999993 | RDKit |
| Molar Refractivity | 41.010200000000005 | RDKit |
